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A LCAO-OO Approach to the Calculation of Electronic Properties of Materials

Published online by Cambridge University Press:  10 February 2011

P. Pou ,
R. Perez ,
J. Ortega  and
F. Flores
P. Pou
Affiliation:
Física Teórica de la Materia Condensada, C-V, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
R. Perez
Affiliation:
Física Teórica de la Materia Condensada, C-V, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
J. Ortega
Affiliation:
Física Teórica de la Materia Condensada, C-V, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
F. Flores
Affiliation:
Física Teórica de la Materia Condensada, C-V, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
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Abstract

We present a selfconsistent LCAO approach for describing the electronic properties of materials. This method introduces many-body effects by means of a new approach, whereby a local orbital potential is defined by calculating the exchange-correlation energy as a function of the different orbital occupancies. A LCAO-pseudopotential is also introduced, keeping all the calculations within the context of the local orbital basis. We have applied the method to the calculation of simple molecules and crystals, in both cases we find results that confirm the validity of our approach.

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